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Ab initio calculations of isomerization reaction of diphosphene 1-sulfide to thiadiphosphirane |
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| Authors: | Toshio Matsushita Ken Hirotsu Taiichi Higuchi Kichisuke Nishimoto Masaaki Yoshifuji Katsuhiro Shibayama Naoki Inamoto |
| Affiliation: | Department of Chemistry, Faculty of Science, Osaka City University, Sumiyoshi, Osaka 558, Japan;Department of Chemistry, Faculty of Science, The University of Tokyo, Hongo, Tokyo 113, Japan |
| Abstract: | Ab initio Calculations of the isomerization reaction of diphosphene 1-sulfide (2′) to thiadiphosphirane (3′) suggest that the energy barrier of the reaction in the ground state is 25 kcal/mol and that 2′ lies 21 kcal/mol above 3′, while the calculations show that there exists one local minimum on the lowest triplet energy surface. |
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